N,N-bis(2-hydroxyethyl)-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide

• ChemBase编号: 218502
• 分子式: C20H23NO6
• 平均质量: 373.39972
• 单一同位素质量: 373.15253746
• SMILES: c1(c(c2c3c(c(cc2oc1=O)C)c(co3)C)C)CC(=O)N(CCO)CCO
• Canonical SMILES: OCCN(C(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C)CCO
• InChI: InChI=1S/C20H23NO6/c1-11-8-15-18(19-17(11)12(2)10-26-19)13(3)14(20(25)27-15)9-16(24)21(4-6-22)5-7-23/h8,10,22-23H,4-7,9H2,1-3H3
• InChIKey: DCDMCWAZRUCTBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-bis(2-hydroxyethyl)-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide
• IUPAC传统名: N,N-bis(2-hydroxyethyl)-2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamide

登记号

• PubChem SID: 164274412
• PubChem CID: 16408462

理论计算性质

• Acid pKa: 14.513102
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0488032
• LogD (pH = 7.4): 1.0488032
• Log P: 1.0488033
• 摩尔折射率: 99.5778 cm^3
• 极化性: 38.96304 Å^3
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds